MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00107157

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(C)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C18H19NO2/c1-3-17(15-7-5-4-6-8-15)18(21)19-16-11-9-14(10-12-16)13(2)20/h4-12,17H,3H2,1-2H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9137 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.4456	SlogP: 4.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0572978	Sterimol/B1: 2.34366	Sterimol/B2: 3.61037	Sterimol/B3: 3.95273
Sterimol/B4: 7.29632	Sterimol/L: 15.4303

Surface and Volume Properties
Accessible surface: 543.486	Positive charged surface: 319.313	Negative charged surface: 224.173	Volume: 287.375
Hydrophobic surface: 454.205	Hydrophilic surface: 89.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.